methyl (2E)-2-[2-[[(E)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

C22H18F2N2O6 — CID 162385222

IUPACmethyl (2E)-2-[2-[[(E)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C#Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C22H18F2N2O6/c1-14(11-12-15-8-6-10-18-20(15)32-22(23,24)31-18)25-30-13-16-7-4-5-9-17(16)19(26-29-3)21(27)28-2/h4-10H,13H2,1-3H3/b25-14+,26-19+
InChIKeyRECQZRDRAWEJPT-VJPJFNPUSA-N
MW444.39 g/mol
LogP3.48
Rot. Bonds6

About methyl (2E)-2-[2-[[(E)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[(E)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 162385222) has the molecular formula C22H18F2N2O6 and a molecular weight of 444.39 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[(E)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[(E)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID162385222
Molecular FormulaC22H18F2N2O6
Molecular Weight444.39 g/mol
Exact Mass444.11
IUPAC Namemethyl (2E)-2-[2-[[(E)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C#Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C22H18F2N2O6/c1-14(11-12-15-8-6-10-18-20(15)32-22(23,24)31-18)25-30-13-16-7-4-5-9-17(16)19(26-29-3)21(27)28-2/h4-10H,13H2,1-3H3/b25-14+,26-19+
InChIKeyRECQZRDRAWEJPT-VJPJFNPUSA-N
XLogP3.48
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[2-[[(E)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate with MolForge

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Related Compounds

methyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 162385288
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
methyl (2E)-2-[2-[[(Z)-benzylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 90800488
methyl 2-[2-[(benzylideneamino)oxymethyl]phenyl]-2-methoxyiminoacetate
CID 72606228
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-(4-methylphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate
CID 162385189
methyl (2Z)-2-methoxyimino-2-[2-[[(Z)-[(3Z)-3-methoxyimino-4-methylpentan-2-ylidene]amino]oxymethyl]phenyl]acetate
CID 24757310
methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 85387157
(2E)-2-methoxyimino-N-methyl-2-[2-[[(E)-4-(4-propan-2-yloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetamide
CID 162385278
methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-(5-methylthiadiazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate
CID 130291848
methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 165361883
methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate
CID 82665423
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[(1R,2R)-2-thiophen-2-ylcyclopropyl]ethylideneamino]oxymethyl]phenyl]acetate
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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[[(E)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[(E)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 162385222) is methyl (2E)-2-[2-[[(E)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[(E)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[(E)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C#Cc1cccc2c1OC(F)(F)O2.
What is the InChIKey of methyl (2E)-2-[2-[[(E)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is RECQZRDRAWEJPT-VJPJFNPUSA-N. The full InChI is InChI=1S/C22H18F2N2O6/c1-14(11-12-15-8-6-10-18-20(15)32-22(23,24)31-18)25-30-13-16-7-4-5-9-17(16)19(26-29-3)21(27)28-2/h4-10H,13H2,1-3H3/b25-14+,26-19+.
What are the key properties of methyl (2E)-2-[2-[[(E)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[(E)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 444.39 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[[(E)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 162385222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).